methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

C25H17BrN2O6S — CID 126393585

About methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate

methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (PubChem CID 126393585) has the molecular formula C25H17BrN2O6S and a molecular weight of 553.39 g/mol. Its IUPAC name is methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• PubChem CID: 126393585
• Molecular Formula: C25H17BrN2O6S
• Molecular Weight: 553.39 g/mol
• Exact Mass: 552.00
• IUPAC Name: methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)o1
• InChI: InChI=1S/C25H17BrN2O6S/c1-32-24(30)21-9-7-18(34-21)13-28-23(29)22(35-25(28)31)11-15-6-8-20(19(26)10-15)33-14-17-5-3-2-4-16(17)12-27/h2-11H,13-14H2,1H3/b22-11+
• InChIKey: LHTHENLXUQTEFE-SSDVNMTOSA-N
• XLogP: 5.52
• TPSA: 109.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.39
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate (CID 126393585) is methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)o1.

What is the InChIKey of methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

The InChIKey is LHTHENLXUQTEFE-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H17BrN2O6S/c1-32-24(30)21-9-7-18(34-21)13-28-23(29)22(35-25(28)31)11-15-6-8-20(19(26)10-15)33-14-17-5-3-2-4-16(17)12-27/h2-11H,13-14H2,1H3/b22-11+.

What are the key properties of methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate?

methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate has a molecular weight of 553.39 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126393585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).